First-principles study of the structural transformation, electronic structure, and optical properties of crystalline 2,6-diamino-3,5-dinitropyrazine-1-oxide under high pressure

2013 ◽  
Vol 19 (12) ◽  
pp. 5159-5170 ◽  
Author(s):  
Qiong Wu ◽  
Chunhong Yang ◽  
Yong Pan ◽  
Fang Xiang ◽  
Zhichao Liu ◽  
...  
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
Electronic Structure ◽  
Structural Transformation ◽  
First Principles ◽  
First Principles Study

scholarly journals Electronic structure and optical properties of CsI under high pressure: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (83) ◽  
pp. 52449-52455 ◽  
Author(s):  
Qiang Zhao ◽  
Zheng Zhang ◽  
Xiaoping Ouyang
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Calculation Method ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
First Principles Study

We investigated the effects of high pressure on the electronic structure and optical properties of a CsI crystal through a first-principles calculation method based on density functional theory.

Electronic Structure, Elastic and Optical Properties of AEuS 2 (A = Na, K, Rb, and Cs) Ternary Sulfides: First‐Principles Study

2019 ◽  
Vol 256 (11) ◽  
pp. 1900136 ◽  
Author(s):  
Lahcene Azzouz ◽  
Mohamed Halit ◽  
Mohamed Sidoumou ◽  
Zoulikha Charifi ◽  
Adel Allal ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Study

First-principles study on the doping effects of nitrogen on the electronic structure and optical properties of Cu2O

RSC Advances ◽  
2013 ◽  
Vol 3 (1) ◽  
pp. 84-90 ◽  
Author(s):  
Zongyan Zhao ◽  
Xijia He ◽  
Juan Yi ◽  
Chenshuo Ma ◽  
Yuechan Cao ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Study ◽  
Doping Effects
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